# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/91fc8884-6125-4678-9c45-dfe6d309d850/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for Yb(ErS2)2 / Pnma (62) / materials id 865865](https://mdr.nims.go.jp/datasets/d11b39e7-1323-4678-8d50-61b8dcca8f8e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Yb</c><c>    173.04000000</c><c>      8.00000000</c><c>  PAW_PBE Yb_2 06Sep2000                </c></rc>    <rc><c>  32</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Yb Er S   1.0    12.6379818799999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.8025739000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8153679599999997 Yb Er S   4   8  16Direct   0.6318395500000000  0.7500000000000000  0.4170486300000000   0.8681604500000000  0.2500000000000000  0.9170486300000000   0.1318395500000000  0.7500000000000000  0.0829513700000000   0.3681604500000000  0.2500000000000000  0.5829513700000000   0.8929288300000000  0.7500000000000000  0.5850276500000000   0.6070711700000000  0.2500000000000000  0.0850276500000000   0.3929288300000000  0.7500000000000000  0.9149723500000000   0.1070711700000000  0.2500000000000000  0.4149723500000000   0.8538120900000000  0.7500000000000000  0.2014217100000000   0.6461879100000000  0.2500000000000000  0.7014217100000000   0.3538120900000000  0.7500000000000000  0.2985782900000000   0.1461879100000000  0.2500000000000000  0.7985782900000000   0.5280226200000000  0.7500000000000000  0.6153666600000001   0.9719773800000000  0.2500000000000000  0.1153666600000000   0.0280226200000000  0.7500000000000000  0.8846333400000000   0.4719773800000000  0.2500000000000000  0.3846333400000000   0.7827997799999999  0.7500000000000000  0.7654837500000000   0.7172002200000001  0.2500000000000000  0.2654837500000000   0.2827997800000000  0.7500000000000000  0.7345162500000000   0.2172002200000000  0.2500000000000000  0.2345162500000000   0.9638829700000000  0.7500000000000000  0.3825241200000000   0.5361170300000000  0.2500000000000000  0.8825241200000000   0.4638829700000000  0.7500000000000000  0.1174758800000000   0.0361170300000000  0.2500000000000000  0.6174758800000000   0.7430383800000000  0.7500000000000000  0.0239272300000000   0.7569616200000000  0.2500000000000000  0.5239272300000000   0.2430383800000000  0.7500000000000000  0.4760727700000000   0.2569616200000000  0.2500000000000000  0.9760727700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     2     5     2 0.000 0.000 0.000